INITIAL_STEP |
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| INITIAL_STEP {real}
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| Initial step size used, e.g. for bracketing or minimizers. Might need to be reduced for systems with close contacts
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| This optional keyword expects a real. Default unit: [internal_cp2k], default value: 2.0000000000000001E-01
internal_cp2k |
BRACK_LIMIT |
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| BRACK_LIMIT {real}
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| Limit in 1D bracketing during line search in Conjugate Gradients Optimization.
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| This optional keyword expects a real. Default unit: [internal_cp2k], default value: 1.0000000000000000E+02
internal_cp2k |
BRENT_TOL |
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| BRENT_TOL {real}
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| Tolerance requested during Brent line search in Conjugate Gradients Optimization.
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| This optional keyword expects a real. Default unit: [internal_cp2k], default value: 1.0000000000000000E-02
internal_cp2k |
BRENT_MAX_ITER |
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| BRENT_MAX_ITER {integer}
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| Maximum number of iterations in brent algorithm (used for the line search in Conjugated Gradients Optimization)
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| This optional keyword expects an integer. Default value: 100
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